CAS RN: 164916-49-8
cis-Methyl 4-N-Boc-amino-pyrrolidine-3-carboxylate
- Product code: SSC-072077
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
164916-49-8 / methyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
Basic Information
CAS
164916-49-8
Multi CAS
No
Molecular Formula
C11H20N2O4
Molecular Weight
244.290000
Exact Mass
244.142307
SMILES
CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1C(=O)OC
InChI
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-8-6-12-5-7(8)9(14)16-4/h7-8,12H,5-6H2,1-4H3,(H,13,15)/t7-,8+/m0/s1
InChIKey
QAQRONFFJSUYPZ-JGVFFNPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
61.53
TPSA
76.66
LogP / Solubility
WLOGP
0.27
MLOGP
0.24
XLogP3
0.7
Consensus LogP
0.4
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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